Re: [Wien] x symmetry 2 missing

[Sherif Yehia]

Hello 

I would like to ask if wien2k can perform Quasi harmonic approximation
Thanks all for the help 

On Thursday, April 19, 2012 11:29 PM, Peter Blaha 
 wrote:
 

 Most likely another "rounding problem".

      -3    0.  0.7000  0.20839000

coordinates like 0.7000  are NOT 2/3 and thus pose a severe problem.

Start all over again, correct the positions already in your xyz file,
and probably nn or sgroup will also find some "equivalency" of some atoms
and higher symmetry.


Am 19.04.2012 19:26, schrieb MingWenmei:
> Sorry I forgot to attach the two files. Now they are here
>
> Dear all,
>
> I'm trying to do a calculation of slab structure, but in the initialization 
> "symmetry" is always stuck there with the warning "symmetry(00:58:14) 2 
> missing". As I looked into the
> source code this warning is from "SRC_symmetry/dirdef.f. Basically it 
> terminated when trying to determine the local rotation matrix and symmetry. 
> So in struct_st it only has the
> first 4 four atoms with the remaining 28 omiited.
>
> I searched for previous similar cases like 
> http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-July/014986.html. I 
> replaced the rstruc.f and recompiled, but problem is still
> here without any effect.
>
> Please take a look at the attached for Struct and Struct_st files I got. Any 
> help will be greatly appreciated.
>
> Thanks so much.
> Wenmei
>
>
> ___
> Wien mailing list
> Wien@zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

                                      P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300            FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
--
___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien


   ___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

[Wien] x symmetry 2 missing

[MingWenmei]

Dear all,
I'm trying to do a calculation of slab structure, but in the initialization 
symmetry is always stuck there with the warning symmetry (00:58:14) 2 
missing. As I looked into the source code  this warning is from 
SRC_symmetry/dirdef.f. Basically it terminated when trying to determine the 
local rotation matrix and symmetry.   So in struct_st it only has the first 4 
four atoms with the remaining 28 omiited.
I searched for previous similar cases like 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-July/014986.html. I 
replaced the rstruc.f and recompiled, but problem is still here without any 
effect.
Please take a look at the attached for Struct and Struct_st files I got. Any 
help will be greatly appreciated. 
Thanks so much.Wenmei 
-- next part --
An HTML attachment was scrubbed...
URL: 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120420/15ad8fb8/attachment.htm

[Wien] x symmetry 2 missing

[MingWenmei]

Sorry I forgot to attach the two files. Now they are here





Dear all,
I'm trying to do a calculation of slab structure, but in the initialization 
symmetry is always stuck there with the warning symmetry (00:58:14) 2 
missing. As I looked into the source code  this warning is from 
SRC_symmetry/dirdef.f. Basically it terminated when trying to determine the 
local rotation matrix and symmetry.   So in struct_st it only has the first 4 
four atoms with the remaining 28 omiited.
I searched for previous similar cases like 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-July/014986.html. I 
replaced the rstruc.f and recompiled, but problem is still here without any 
effect.
Please take a look at the attached for Struct and Struct_st files I got. Any 
help will be greatly appreciated. 
Thanks so much.Wenmei   
  
-- next part --
An HTML attachment was scrubbed...
URL: 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120420/a504245e/attachment.htm
-- next part --
A non-text attachment was scrubbed...
Name: test.struct_st
Type: application/octet-stream
Size: 1596 bytes
Desc: not available
URL: 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120420/a504245e/attachment.dll
-- next part --
A non-text attachment was scrubbed...
Name: test.struct
Type: application/octet-stream
Size: 9803 bytes
Desc: not available
URL: 
http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120420/a504245e/attachment-0001.dll

[Wien] x symmetry 2 missing

[Peter Blaha]

Most likely another rounding problem.

   -30.   0.7000   0.20839000

coordinates like 0.7000  are NOT 2/3 and thus pose a severe problem.

Start all over again, correct the positions already in your xyz file,
and probably nn or sgroup will also find some equivalency of some atoms
and higher symmetry.


Am 19.04.2012 19:26, schrieb MingWenmei:
 Sorry I forgot to attach the two files. Now they are here

 Dear all,

 I'm trying to do a calculation of slab structure, but in the initialization 
 symmetry is always stuck there with the warning symmetry(00:58:14) 2 
 missing. As I looked into the
 source code this warning is from SRC_symmetry/dirdef.f. Basically it 
 terminated when trying to determine the local rotation matrix and symmetry. 
 So in struct_st it only has the
 first 4 four atoms with the remaining 28 omiited.

 I searched for previous similar cases like 
 http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-July/014986.html. I 
 replaced the rstruc.f and recompiled, but problem is still
 here without any effect.

 Please take a look at the attached for Struct and Struct_st files I got. Any 
 help will be greatly appreciated.

 Thanks so much.
 Wenmei


 ___
 Wien mailing list
 Wien at zeus.theochem.tuwien.ac.at
 http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

-- 

   P.Blaha
--
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/
--